1-[5-(ethylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | SBID = 767 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 128.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -0.1 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 1.0 | ||
| Number of H-Bond Donors: | 5.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 165.3 | ||
| Sum Formula: | C9H14N5O2+ | ||
| M / g/mol: | 224.24 | ||
| Complexity: | 311.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags:
- Name: 1-[5-(ethylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium
- Preferred Abbreviation: 1-[5-(ethylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium
- IUPAC Name: diaminomethylidene-[5-(ethylcarbamoyl)-1H-pyrrole-2-carbonyl]azanium
- CAS:
- CID: 101018014
- InChiKey: JSTAVQJNWSCMLF-UHFFFAOYSA-O
- InChi: InChI=1S/C9H13N5O2/c1-2-12-7(15)5-3-4-6(13-5)8(16)14-9(10)11/h3-4,13H,2H2,1H3,(H,12,15)(H4,10,11,14,16)/p+1
- CanoSmiles: CCNC(=O)C1=CC=C(N1)C(=O)[NH+]=C(N)N
- IsoSmiles: CCNC(=O)C1=CC=C(N1)C(=O)[NH+]=C(N)N
